1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one

C18H10F4N4O2 — CID 24957893

IUPAC1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(F)cc3)c(Oc3c(F)cc(F)cc3F)nc21
InChIInChI=1S/C18H10F4N4O2/c1-25-8-23-14-16(25)24-18(28-15-12(21)6-10(20)7-13(15)22)26(17(14)27)11-4-2-9(19)3-5-11/h2-8H,1H3
InChIKeyFRXPIJUPJPPPDR-UHFFFAOYSA-N
MW390.30 g/mol
LogP3.47
Rot. Bonds3

About 1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one

1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one (PubChem CID 24957893) has the molecular formula C18H10F4N4O2 and a molecular weight of 390.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one
PubChem CID24957893
Molecular FormulaC18H10F4N4O2
Molecular Weight390.30 g/mol
Exact Mass390.07
IUPAC Name1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(F)cc3)c(Oc3c(F)cc(F)cc3F)nc21
InChIInChI=1S/C18H10F4N4O2/c1-25-8-23-14-16(25)24-18(28-15-12(21)6-10(20)7-13(15)22)26(17(14)27)11-4-2-9(19)3-5-11/h2-8H,1H3
InChIKeyFRXPIJUPJPPPDR-UHFFFAOYSA-N
XLogP3.47
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one?
The IUPAC name of 1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one (CID 24957893) is 1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one.
What is the SMILES notation for 1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one?
The canonical SMILES for 1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one is Cn1cnc2c(=O)n(-c3ccc(F)cc3)c(Oc3c(F)cc(F)cc3F)nc21.
What is the InChIKey of 1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one?
The InChIKey is FRXPIJUPJPPPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N4O2/c1-25-8-23-14-16(25)24-18(28-15-12(21)6-10(20)7-13(15)22)26(17(14)27)11-4-2-9(19)3-5-11/h2-8H,1H3.
What are the key properties of 1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one?
1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one has a molecular weight of 390.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one is sourced from PubChem (CID 24957893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).